Related papers: Calculation of surface tension via area sampling
The surface tension of monolayers with mixtures of anionic and nonionic surfactant at the liquid/vapour interface is studied. Previous works have observed that calculations of the surface tension of simple fluids show artificial…
Predicting interfacial thermodynamics across molecular and continuum scales remains a central challenge in computational science. Classical density functional theory (cDFT) provides a first-principles route to connect microscopic…
We describe a method to explore the configurational phase space of chemical systems. It is based on the nested sampling algorithm recently proposed by Skilling [Skilling J. (2004) In AIP Conference Proceedings, vol. 735, p. 395.; Skilling…
We present an application of Wertheim's Thermodynamic Perturbation Theory (TPT1) to a simple coarse grained model made of flexibly bonded Lennard-Jones monomers. We use both the Reference Hyper-Netted-Chain (RHNC) and Mean Spherical…
Markov chain Monte Carlo methods are primarily used for sampling from a given probability distribution and estimating multi-dimensional integrals based on the information contained in the generated samples. Whenever it is possible, more…
We propose a level-set approach to characterize the region occupied by the solid in Stefan problems with and without surface tension, based on their recent probabilistic reformulation. The level-set function is parameterized by a…
A novel description of kinetic theory dynamics is proposed in terms of resummed moments that embed information of both hydrodynamic and non-hydrodynamic modes. The resulting expansion can be used to extend hydrodynamics to higher orders in…
The present paper proposes a two-phase flow model that is able to account for two-scale kinematics and two-scale surface tension effects based on geometric variables at small scale. At large scale, the flow and the full geometry of the…
We introduce a method for computing quantum mechanical forces through surface integrals over the stress tensor within the framework of density functional theory. This approach avoids the inaccuracies of traditional force calculations using…
We use molecular dynamics simulations to study the behavior of a compressible Lennard-Jones fluid in simple shear flow in a two-dimensional nanochannel. The system is equilibrated in the fluid phase close to the triple point at which gas,…
Fluctuating hydrodynamics provides a model for fluids at mesoscopic scales where thermal fluctuations can have a significant impact on the behavior of the system. Here we investigate a model for fluctuating hydrodynamics of a single…
We report an ab initio evaluation of the surface energy of a simple metal, performed via a coupling-constant integration over the dynamical density-response function. The rapid rate of change of the electron density at the surface is…
In this paper we study the formation of nanodrops on curved surfaces (both convex and concave) by means of molecular dynamics simulations, where the particles interact via a Lennard-Jones potential. We find that the contact angle is not…
Ewald summation and physically equivalent methods such as particle-mesh Ewald, kubic-harmonic expansions, or Lekner sums are commonly used to calculate long-range electrostatic interactions in computer simulations of polar and charged…
We demonstrate that the multi-phase Shan-Chen lattice Boltzmann method (LBM) yields a curvature dependent surface tension $\sigma$ as computed from three-dimensional hydrostatic droplets/bubbles simulations. Such curvature dependence is…
We have extended the multilevel summation (MLS) method, originally developed to evaluate long-range Coulombic interactions in molecular dynamics (MD) simulations [Skeel et al., J. Comput. Chem., 23, 673 (2002)], to handle dispersion…
We consider an interface with surface tension that separates a perfectly conducting inviscid fluid from a vacuum. The fluid flow is governed by the equations of ideal compressible magnetohydrodynamics (MHD), while the electric and magnetic…
We explore the pressure of active particles on curved surfaces and its relation to other interfacial properties. We use both direct simulations of the active systems as well as simulations of an equilibrium system with effective (pair)…
A perturbative technique, the low-temperature expansion, is developed for matrix models of random surfaces. It can be applied to models with arbitrary target spaces, including ones with c>1. As a simple illustration, the series is worked…
Bladder function is typically assessed through pressure volume relations, compliance indices and flow measurements, whereas structural evaluation relies largely on qualitative imaging findings. These approaches do not formally quantify how…